data_A1B2A
# 
_chem_comp.id                                    A1B2A 
_chem_comp.name                                  "(3S)-1-[(2R)-1-methyl-2,3-dihydro-1H-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H21 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        287.357 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B2A 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        7I3W 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1B2A N1  N1  N 0 1 N N N N N N 25.429 13.766 10.642 1.152  -0.245 0.321  N1  A1B2A 1  
A1B2A C4  C1  C 0 1 Y N N N N N 28.907 10.765 5.373  -4.865 1.466  1.082  C4  A1B2A 2  
A1B2A C5  C2  C 0 1 Y N N N N N 28.517 11.943 5.988  -3.874 0.682  1.646  C5  A1B2A 3  
A1B2A C6  C3  C 0 1 Y N N N N N 27.668 11.893 7.086  -3.022 -0.041 0.838  C6  A1B2A 4  
A1B2A C7  C4  C 0 1 N N N N N N 27.069 13.004 7.901  -1.862 -0.960 1.167  C7  A1B2A 5  
A1B2A C8  C5  C 0 1 N N R N N N 26.063 12.254 8.792  -1.122 -1.076 -0.185 C8  A1B2A 6  
A1B2A C10 C6  C 0 1 N N N N N N 24.459 14.494 9.803  1.396  -1.473 1.090  C10 A1B2A 7  
A1B2A C13 C7  C 0 1 N N S N N N 24.097 14.101 12.675 3.495  0.063  -0.289 C13 A1B2A 8  
A1B2A C15 C8  C 0 1 N N N N N N 25.486 14.233 12.029 2.227  0.752  0.225  C15 A1B2A 9  
A1B2A O1  O1  O 0 1 N N N N N N 24.632 15.698 14.384 4.464  2.177  0.117  O1  A1B2A 10 
A1B2A C14 C9  C 0 1 N N N N N N 24.208 14.571 14.113 4.642  1.041  -0.269 C14 A1B2A 11 
A1B2A N2  N2  N 0 1 N N N N N N 23.928 13.664 15.039 5.865  0.652  -0.679 N2  A1B2A 12 
A1B2A C12 C10 C 0 1 N N N N N N 23.095 14.947 11.872 3.823  -1.129 0.612  C12 A1B2A 13 
A1B2A C11 C11 C 0 1 N N N N N N 23.056 14.475 10.411 2.673  -2.138 0.566  C11 A1B2A 14 
A1B2A C9  C12 C 0 1 N N N N N N 26.209 12.739 10.233 -0.032 -0.040 -0.288 C9  A1B2A 15 
A1B2A O   O2  O 0 1 N N N N N N 27.039 12.230 10.970 -0.221 0.978  -0.920 O   A1B2A 16 
A1B2A N   N3  N 0 1 N N N N N N 26.415 10.831 8.681  -2.196 -0.807 -1.166 N   A1B2A 17 
A1B2A C   C13 C 0 1 N N N N N N 25.382 9.864  9.033  -2.799 -2.059 -1.643 C   A1B2A 18 
A1B2A C1  C14 C 0 1 Y N N N N N 27.233 10.664 7.565  -3.152 0.006  -0.545 C1  A1B2A 19 
A1B2A C3  C15 C 0 1 Y N N N N N 28.458 9.546  5.847  -5.003 1.520  -0.293 C3  A1B2A 20 
A1B2A C2  C16 C 0 1 Y N N N N N 27.622 9.479  6.955  -4.150 0.801  -1.105 C2  A1B2A 21 
A1B2A H7  H1  H 0 1 N N N N N N 29.566 10.799 4.518  -5.532 2.032  1.715  H7  A1B2A 22 
A1B2A H8  H2  H 0 1 N N N N N N 28.870 12.894 5.617  -3.767 0.637  2.719  H8  A1B2A 23 
A1B2A H9  H3  H 0 1 N N N N N N 27.835 13.512 8.506  -1.218 -0.512 1.923  H9  A1B2A 24 
A1B2A H10 H4  H 0 1 N N N N N N 26.561 13.739 7.259  -2.223 -1.935 1.494  H10 A1B2A 25 
A1B2A H   H5  H 0 1 N N N N N N 25.038 12.434 8.435  -0.715 -2.078 -0.318 H   A1B2A 26 
A1B2A H11 H6  H 0 1 N N N N N N 24.789 15.538 9.702  1.518  -1.226 2.144  H11 A1B2A 27 
A1B2A H12 H7  H 0 1 N N N N N N 24.423 14.023 8.810  0.553  -2.154 0.967  H12 A1B2A 28 
A1B2A H1  H8  H 0 1 N N N N N N 23.784 13.047 12.654 3.332  -0.285 -1.309 H1  A1B2A 29 
A1B2A H19 H9  H 0 1 N N N N N N 25.800 15.287 12.048 1.932  1.540  -0.469 H19 A1B2A 30 
A1B2A H20 H10 H 0 1 N N N N N N 26.210 13.625 12.591 2.417  1.181  1.209  H20 A1B2A 31 
A1B2A H17 H11 H 0 1 N N N N N N 24.058 13.880 16.007 6.008  -0.256 -0.988 H17 A1B2A 32 
A1B2A H18 H12 H 0 1 N N N N N N 23.586 12.764 14.770 6.603  1.281  -0.666 H18 A1B2A 33 
A1B2A H15 H13 H 0 1 N N N N N N 23.402 16.003 11.905 4.739  -1.606 0.263  H15 A1B2A 34 
A1B2A H16 H14 H 0 1 N N N N N N 22.094 14.842 12.315 3.962  -0.783 1.636  H16 A1B2A 35 
A1B2A H13 H15 H 0 1 N N N N N N 22.402 15.144 9.832  2.918  -2.997 1.190  H13 A1B2A 36 
A1B2A H14 H16 H 0 1 N N N N N N 22.659 13.450 10.372 2.518  -2.466 -0.461 H14 A1B2A 37 
A1B2A H3  H17 H 0 1 N N N N N N 24.863 10.196 9.944  -3.587 -1.832 -2.361 H3  A1B2A 38 
A1B2A H2  H18 H 0 1 N N N N N N 24.659 9.784  8.208  -2.035 -2.670 -2.123 H2  A1B2A 39 
A1B2A H4  H19 H 0 1 N N N N N N 25.845 8.882  9.212  -3.222 -2.603 -0.799 H4  A1B2A 40 
A1B2A H6  H20 H 0 1 N N N N N N 28.760 8.636  5.351  -5.775 2.134  -0.732 H6  A1B2A 41 
A1B2A H5  H21 H 0 1 N N N N N N 27.282 8.526  7.333  -4.260 0.852  -2.178 H5  A1B2A 42 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1B2A C   N   SING N N 1  
A1B2A N   C1  SING N N 2  
A1B2A C1  C2  DOUB Y N 3  
A1B2A C2  C3  SING Y N 4  
A1B2A C3  C4  DOUB Y N 5  
A1B2A C4  C5  SING Y N 6  
A1B2A C5  C6  DOUB Y N 7  
A1B2A C1  C6  SING Y N 8  
A1B2A C6  C7  SING N N 9  
A1B2A C7  C8  SING N N 10 
A1B2A N   C8  SING N N 11 
A1B2A C8  C9  SING N N 12 
A1B2A O   C9  DOUB N N 13 
A1B2A C9  N1  SING N N 14 
A1B2A N1  C10 SING N N 15 
A1B2A C10 C11 SING N N 16 
A1B2A C11 C12 SING N N 17 
A1B2A C12 C13 SING N N 18 
A1B2A C13 C14 SING N N 19 
A1B2A N2  C14 SING N N 20 
A1B2A C14 O1  DOUB N N 21 
A1B2A C15 C13 SING N N 22 
A1B2A N1  C15 SING N N 23 
A1B2A C4  H7  SING N N 24 
A1B2A C5  H8  SING N N 25 
A1B2A C7  H9  SING N N 26 
A1B2A C7  H10 SING N N 27 
A1B2A C8  H   SING N N 28 
A1B2A C10 H11 SING N N 29 
A1B2A C10 H12 SING N N 30 
A1B2A C13 H1  SING N N 31 
A1B2A C15 H19 SING N N 32 
A1B2A C15 H20 SING N N 33 
A1B2A N2  H17 SING N N 34 
A1B2A N2  H18 SING N N 35 
A1B2A C12 H15 SING N N 36 
A1B2A C12 H16 SING N N 37 
A1B2A C11 H13 SING N N 38 
A1B2A C11 H14 SING N N 39 
A1B2A C   H3  SING N N 40 
A1B2A C   H2  SING N N 41 
A1B2A C   H4  SING N N 42 
A1B2A C3  H6  SING N N 43 
A1B2A C2  H5  SING N N 44 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1B2A SMILES           ACDLabs              14.52   "O=C(C1Cc2ccccc2N1C)N1CCCC(C1)C(N)=O"                                                                                                          
A1B2A InChI            InChI                1.06    "InChI=1S/C16H21N3O2/c1-18-13-7-3-2-5-11(13)9-14(18)16(21)19-8-4-6-12(10-19)15(17)20/h2-3,5,7,12,14H,4,6,8-10H2,1H3,(H2,17,20)/t12-,14+/m0/s1" 
A1B2A InChIKey         InChI                1.06    FQLFBKZMFUCKAK-GXTWGEPZSA-N                                                                                                                    
A1B2A SMILES_CANONICAL CACTVS               3.385   "CN1[C@H](Cc2ccccc12)C(=O)N3CCC[C@@H](C3)C(N)=O"                                                                                               
A1B2A SMILES           CACTVS               3.385   "CN1[CH](Cc2ccccc12)C(=O)N3CCC[CH](C3)C(N)=O"                                                                                                  
A1B2A SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccccc2C[C@@H]1C(=O)N3CCC[C@@H](C3)C(=O)N"                                                                                                
A1B2A SMILES           "OpenEye OEToolkits" 3.1.0.0 "CN1c2ccccc2CC1C(=O)N3CCCC(C3)C(=O)N"                                                                                                          
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
A1B2A "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-1-[(2R)-1-methyl-2,3-dihydro-1H-indole-2-carbonyl]piperidine-3-carboxamide (non-preferred name)" 
A1B2A "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-1-[[(2~{R})-1-methyl-2,3-dihydroindol-2-yl]carbonyl]piperidine-3-carboxamide"                 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B2A "Create component" 2025-03-21 RCSB 
A1B2A "Initial release"  2025-04-02 RCSB 
# 
